UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-(m-tolyl)ethynyl]-3-[3-(1-piperidyl)propoxy]quinoxaline 2-[2-(m-tolyl)ethynyl]-3-[3-(1-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTNB1-2-E Catenin Beta-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1610 0.28 Binding ≤ 10μM
WNT2-1-E Protein Wnt-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1610 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTNB1_HUMAN P35222 Catenin Beta-1, Human 1610 0.28 Binding ≤ 10μM
WNT2_HUMAN P09544 Protein Wnt-2, Human 1610 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.21 12.2 -40.59 1 4 1 39 386.519 5 ↓

Analogs

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Popular Name: 4-[2-[7-fluoro-3-[3-(1-piperidyl)propoxy]quinoxalin-2-yl]ethynyl]-N,N-dimethyl-aniline 4-[2-[7-fluoro-3-[3-(1-piperidyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTNB1-2-E Catenin Beta-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3770 0.24 Binding ≤ 10μM
WNT2-1-E Protein Wnt-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3770 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTNB1_HUMAN P35222 Catenin Beta-1, Human 3770 0.24 Binding ≤ 10μM
WNT2_HUMAN P09544 Protein Wnt-2, Human 3770 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 12.03 -41.27 1 5 1 43 433.551 6 ↓

Parameters Provided:

ring.id = 367144
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 367144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=367144&filter.purchasability=annotated

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